5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile

C₁₂H₁₅BN₂O₂CAS 741709-63-7230.07 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₂H₁₅BN₂O₂
Molar mass: 230.07 g/mol
Exact mass: 230.1227 Da
logP: 1.25Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage25% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

741709-63-7

SMILES

CC1(C)OB(c2ccc(C#N)nc2)OC1(C)C

InChIKey

IXTBQKLZPOYJFJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h5-6,8H,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

2-Pyridinecarbonitrile, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinecarbonitrile
2-Cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
(2-Cyanopyridin-5-yl)boronic acid pinacol ester
5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine-2-carbonitrile
6-Cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-(2-Cyanopyridin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Cyanopyridine-5-boronic acid pinacol ester

Work with 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-259 % similar 2-Fluoro-5-(4 4 5 5-tetramethyl-(1 3 2)&444120-95-059 % similar 2-Picoline-5-boronic acid pinacolate610768-32-658 % similar 2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine214360-62-056 % similar 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine444120-94-956 % similar 2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine879291-27-756 % similar 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine445264-61-955 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Cyanopyridine-2-boronic acid pinacol ester1073353-83-9 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile402718-29-0 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile741709-62-6 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook